1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea

C22H30N4O — CID 113018093

IUPAC1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea
SMILESCC(C)(C)c1ccccc1Nc1ccc(NC(=O)NC2CCCCC2)cn1
InChIInChI=1S/C22H30N4O/c1-22(2,3)18-11-7-8-12-19(18)26-20-14-13-17(15-23-20)25-21(27)24-16-9-5-4-6-10-16/h7-8,11-16H,4-6,9-10H2,1-3H3,(H,23,26)(H2,24,25,27)
InChIKeyVSIMQLKUFBNUHE-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.58
Rot. Bonds4

About 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea

1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea (PubChem CID 113018093) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea
PubChem CID113018093
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea
SMILESCC(C)(C)c1ccccc1Nc1ccc(NC(=O)NC2CCCCC2)cn1
InChIInChI=1S/C22H30N4O/c1-22(2,3)18-11-7-8-12-19(18)26-20-14-13-17(15-23-20)25-21(27)24-16-9-5-4-6-10-16/h7-8,11-16H,4-6,9-10H2,1-3H3,(H,23,26)(H2,24,25,27)
InChIKeyVSIMQLKUFBNUHE-UHFFFAOYSA-N
XLogP5.58
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(2-tert-butylanilino)-2-pyridinyl]-3-cyclopropylurea
CID 113032920
1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113018099
methyl N-[6-(2-tert-butylanilino)-3-pyridinyl]carbamate
CID 113018094
5-(2-tert-butylanilino)-N-cycloheptylpyrazine-2-carboxamide
CID 109287489
1-cyclohexyl-3-[6-(4-fluoroanilino)-3-pyridinyl]urea
CID 113018351
N-[5-(2-tert-butylanilino)-2-pyridinyl]cyclopropanecarboxamide
CID 113032896
1-cyclohexyl-3-[6-(cyclopropylamino)-3-pyridinyl]urea
CID 113009249
1-[6-(cycloheptylamino)-3-pyridinyl]-3-cyclopropylurea
CID 113014951
N-[6-(2-tert-butylanilino)-3-pyridinyl]-2-ethylbutanamide
CID 113018058
N'-(2-tert-butylphenyl)-N-cycloheptyloxamide
CID 108530177
1-cyclohexyl-3-[5-(1-phenylethylamino)-2-pyridinyl]urea
CID 113026834
1-[5-(benzylamino)-2-pyridinyl]-3-cyclohexylurea
CID 113026418

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea?
The IUPAC name of 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea (CID 113018093) is 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea?
The canonical SMILES for 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea is CC(C)(C)c1ccccc1Nc1ccc(NC(=O)NC2CCCCC2)cn1.
What is the InChIKey of 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea?
The InChIKey is VSIMQLKUFBNUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-22(2,3)18-11-7-8-12-19(18)26-20-14-13-17(15-23-20)25-21(27)24-16-9-5-4-6-10-16/h7-8,11-16H,4-6,9-10H2,1-3H3,(H,23,26)(H2,24,25,27).
What are the key properties of 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea?
1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea has a molecular weight of 366.51 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-cyclohexylurea is sourced from PubChem (CID 113018093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).